Back to Search
Delta-Octalactone
CAS: 698-76-0 | C8H14O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
698-76-0
Molecular Formula:
C8H14O2
Molecular Weight:
142.198 g/mol
Names and Synonyms:
Delta-Octalactone
δ-Octanolactone
(RS)-δ-Octalactone
(±)-δ-Octalactone
5-Octanolide
δ-Propyl-δ-valerolactone
δ-Octalactone
5-Hydroxyoctanoic acid δ-lactone
5-Hydroxyoctanoic acid lactone
Tetrahydro-6-propyl-2H-pyran-2-one
Octanoic acid, 5-hydroxy-, lactone
Octanoic acid, 5-hydroxy-, δ-lactone
2H-Pyran-2-one, tetrahydro-6-propyl-
Identifiers:
SMILES:
CCCC1CCCC(=O)O1
InChI:
InChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.20 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Delta-Octalactone None | Legacy Database |
| cas-boiling-point | 115-117 °C @ Press: 12 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OC(CCC)CCC1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H14O2/c1-2-4-7-5-3-6-8(9)10-7/h7H,2-6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FYTRVXSHONWYNE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | δ-Octalactone None | Legacy Database |
| wikipedia-name | delta-Octalactone None | Legacy Database |
| LogP | 1.8822 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.198 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.099379688 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.639 | RDKit |
